ChemSpider 2D Image | 1,4,7-Heptanetriamine | C7H19N3

1,4,7-Heptanetriamine

  • Molecular FormulaC7H19N3
  • Average mass145.246 Da
  • Monoisotopic mass145.157898 Da
  • ChemSpider ID144576

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4,7-Heptanetriamine [ACD/Index Name] [ACD/IUPAC Name]
1,4,7-Heptanetriamine [French] [ACD/Index Name] [ACD/IUPAC Name]
1,4,7-Heptantriamin [German] [ACD/IUPAC Name]
Bis(3-aminopropyl)methylamine
Bis(γ-aminopropyl)methylamine
Bis(γ-aminopropyl)methylamine
Bis(ω-aminopropyl)methylamine
Di(γ-aminopropyl)methylamine
Di(γ-aminopropyl)methylamine
Heptane-1,4,7-triamine
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 305.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 153.9±15.9 °C
Index of Refraction: 1.491
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -6.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 155.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.014  (Modified Grain method)
    Subcooled liquid VP: 0.0274 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -10.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1399
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6257
   Biowin6 (MITI Non-Linear Model):   0.4890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3580
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.65 Pa (0.0274 mm Hg)
  Log Koa (Koawin est  ): 10.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-007 
       Octanol/air (Koa) model:  0.00267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-005 
       Mackay model           :  6.57E-005 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3160 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  641.9
      Log Koc:  2.807 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+009  hours   (6.697E+007 days)
    Half-Life from Model Lake : 1.753E+010  hours   (7.306E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03e-005       2.19         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


Advertisement